6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid

C27H28Cl2N2O2S2 — CID 139437120

IUPAC6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid
SMILESC=Nc1cc(Cl)ccc1/C(=C\C)SC(CCCCC(=O)O)CCSc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C27H28Cl2N2O2S2/c1-3-25(21-10-8-18(28)16-23(21)30-2)35-20(6-4-5-7-27(32)33)13-15-34-26-12-14-31-24-17-19(29)9-11-22(24)26/h3,8-12,14,16-17,20H,2,4-7,13,15H2,1H3,(H,32,33)/b25-3+
InChIKeyWURWHXIORTVHIM-SOWFKZHZSA-N
MW547.57 g/mol
LogP9.16
Rot. Bonds13

About 6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid

6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid (PubChem CID 139437120) has the molecular formula C27H28Cl2N2O2S2 and a molecular weight of 547.57 g/mol. Its IUPAC name is 6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid.

Molecular Properties

Compound Name6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid
PubChem CID139437120
Molecular FormulaC27H28Cl2N2O2S2
Molecular Weight547.57 g/mol
Exact Mass546.10
IUPAC Name6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid
SMILESC=Nc1cc(Cl)ccc1/C(=C\C)SC(CCCCC(=O)O)CCSc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C27H28Cl2N2O2S2/c1-3-25(21-10-8-18(28)16-23(21)30-2)35-20(6-4-5-7-27(32)33)13-15-34-26-12-14-31-24-17-19(29)9-11-22(24)26/h3,8-12,14,16-17,20H,2,4-7,13,15H2,1H3,(H,32,33)/b25-3+
InChIKeyWURWHXIORTVHIM-SOWFKZHZSA-N
XLogP9.16
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid?
The IUPAC name of 6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid (CID 139437120) is 6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid.
What is the SMILES notation for 6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid?
The canonical SMILES for 6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid is C=Nc1cc(Cl)ccc1/C(=C\C)SC(CCCCC(=O)O)CCSc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid?
The InChIKey is WURWHXIORTVHIM-SOWFKZHZSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2S2/c1-3-25(21-10-8-18(28)16-23(21)30-2)35-20(6-4-5-7-27(32)33)13-15-34-26-12-14-31-24-17-19(29)9-11-22(24)26/h3,8-12,14,16-17,20H,2,4-7,13,15H2,1H3,(H,32,33)/b25-3+.
What are the key properties of 6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid?
6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid has a molecular weight of 547.57 g/mol, XLogP of 9.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-[4-chloro-2-(methylideneamino)phenyl]prop-1-enyl]sulfanyl-8-(7-chloroquinolin-4-yl)sulfanyloctanoic acid is sourced from PubChem (CID 139437120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).